C9H11FN2O5 Uridine, 2′ -deoxy-2′ -fluoro- (7CI, 8CI, 9CI, ACI)
Nomer pendaptaran CAS
784-71-4
H228
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 246.19 | - |
| Titik Lebur (Percobaan) | 149-150 °C | - |
| Kapadetan (diprediksi) | 1,63±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 9.39±0.10 | Suhu Paling Asam: 25 °C |
SMILES Canonical
O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2F
Isomerik SMILES
F[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C(=O)NC(=O)C=C2
InChI
InChI= 1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6- 8,13,15H,3H2,(H,11,14,16)/t4-,6-,7-,8-/m1/s1
Konci InChI
UIYWFOZZIZEEKJ-XVFCMESISA-N
4 Ngaran séjén pikeun Zat ieu
2′-Deoxy-2′-fluorouridine (ACI); 1-(2-Deoxy-2-fluoro- β -D-ribofuranosyl)urasil; 2' -Fluoro-2' -deoxyuridine; 2′ -Fluoro-uridin
Pasipatan sadia
Optik jeung Paburencay
Termal
| Harta | Nilai | kaayaan | Sumber |
| Daya Rotatory optik | +52 deg | Pangleyur: Cai; λ: 589,3 nm; Suhu: 20 °C | (1) CAS |
(1) Codington, John F.; Journal of Amérika Kimia Society, (1961), 83, 5030-1, CAplus
| Harta | Nilai | Sumber Kaayaan |
| Titik lebur | 149-150 °C | (1) IC |
| Titik lebur | Tempo téks lengkep | (2) CAS |
| Titik lebur | Tempo téks lengkep | (3) IC |
(1) Mercer, John R.; Journal of Medicine Chemistry, (1989), 32(6), 1289-94, CAplus
(2) Codington, John F.; Journal of Amérika Kimia Society, (1961), 83, 5030-1, CAplus
(3) Van Aerschot, A.; Bulletin des Societes Chimiques Belges, (1989), 98(12), 937-41, CAplus
Spéktra sadia
1 H NMR
13 C NMR
Hétéro NMR
IR
Massa
Raman
UV jeung Katingali
Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | Sumber |
| Koc | 12.1 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 12.1 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 12.1 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 12.1 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 12.1 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 12.1 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 12.1 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 11.6 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 8.45 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 2.33 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | -0.54 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | -0.54 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | -0.54 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | -0.54 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | -0.54 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | -0.54 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | -0.54 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | -0.56 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | -0.70 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | -1.25 | pH 10; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| logP | -0,538±0,456 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 4,9 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,9 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,9 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,9 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,9 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,9 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,9 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,9 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,2 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 6,9 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 25 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,9 g/L | Cai Unbuffered pH 5,53; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 0,020 mol/L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,020 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,020 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,020 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,020 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,020 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,020 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,020 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,021 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,028 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,10 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,020 mol/L | Cai Unbuffered pH 5,53; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 246.19 | ||
| pKa | 9.39±0.10 | Suhu Paling Asam: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,63±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 150,8±5,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 4 | (1) ACD | |
| H Akséptor | 7 | (1) ACD | |
| H Donor | 3 | (1) ACD | |
| H Donor / Akséptor Jumlah | 10 | (1) ACD | |
| logP | -0,538±0,456 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 246.19 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 99.1 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1 H NMR
13 C NMR
| Sumber Pernyataan Hazard Kode | |
| H228 Padet kaduruk | Klasifikasi & Labeling Badan Kimia Éropa (ECHA). Inventaris - Klasifikasi sareng labél anu dibéjakeun - béwara paling umum, Badan Kimia Éropa (ECHA) Inventaris Klasifikasi & Labeling - Klasifikasi sareng panyiri dibéjakeun - béwara paling serius |
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